5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid

C22H19ClN4O3S — CID 59649907

IUPAC5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid
SMILESCCc1nn(-c2ccccc2OC)c(Nc2ccc(Cl)cc2C(=O)O)c1-c1nccs1
InChIInChI=1S/C22H19ClN4O3S/c1-3-15-19(21-24-10-11-31-21)20(25-16-9-8-13(23)12-14(16)22(28)29)27(26-15)17-6-4-5-7-18(17)30-2/h4-12,25H,3H2,1-2H3,(H,28,29)
InChIKeyUVYWKRLOCLIDOZ-UHFFFAOYSA-N
MW454.94 g/mol
LogP5.66
Rot. Bonds7

About 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid

5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 59649907) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid
PubChem CID59649907
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid
SMILESCCc1nn(-c2ccccc2OC)c(Nc2ccc(Cl)cc2C(=O)O)c1-c1nccs1
InChIInChI=1S/C22H19ClN4O3S/c1-3-15-19(21-24-10-11-31-21)20(25-16-9-8-13(23)12-14(16)22(28)29)27(26-15)17-6-4-5-7-18(17)30-2/h4-12,25H,3H2,1-2H3,(H,28,29)
InChIKeyUVYWKRLOCLIDOZ-UHFFFAOYSA-N
XLogP5.66
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.94
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 11532787
2-[[3-ethyl-1-(2-methoxyphenyl)-4-(4-methoxy-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 11641251
2-[[3-ethyl-4-(4-methoxy-5-methyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 11605378
2-[[3-ethyl-1-(2-methylphenyl)-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 11554168
2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46176000
2-[[3-(4-fluorophenyl)-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methylbenzoic acid
CID 154060064
5-chloro-2-[[2-(2-methoxyphenyl)acetyl]amino]benzoic acid
CID 2233630
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(5-methylthiophen-3-yl)pyrazol-5-yl]amino]benzoic acid
CID 59649790
5-chloro-2-(3,5-dimethoxyanilino)benzoic acid
CID 63536953
2-[(3-tert-butyl-1-pyridin-4-ylpyrazol-5-yl)amino]-5-chlorobenzoic acid
CID 71211723
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
5-chloro-2-(2-ethoxy-4-fluoroanilino)benzoic acid
CID 155452555

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid (CID 59649907) is 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid is CCc1nn(-c2ccccc2OC)c(Nc2ccc(Cl)cc2C(=O)O)c1-c1nccs1.
What is the InChIKey of 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is UVYWKRLOCLIDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-3-15-19(21-24-10-11-31-21)20(25-16-9-8-13(23)12-14(16)22(28)29)27(26-15)17-6-4-5-7-18(17)30-2/h4-12,25H,3H2,1-2H3,(H,28,29).
What are the key properties of 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid?
5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 454.94 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[3-ethyl-1-(2-methoxyphenyl)-4-(1,3-thiazol-2-yl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 59649907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).